From owner-chemistry@ccl.net Sun Mar 29 12:04:00 2015 From: "Evert Jan Baerends baerends,+,few.vu.nl" To: CCL Subject: CCL: Tom Ziegler Message-Id: <-51200-150329110411-14615-sZA9CGr0i/eZGDXbq4fHYA(-)server.ccl.net> X-Original-From: "Evert Jan Baerends" Date: Sun, 29 Mar 2015 11:04:09 -0400 Sent to CCL by: "Evert Jan Baerends" [baerends(_)few.vu.nl] We are dismayed to have to inform you that prof. Tom Ziegler has passed away. He was staying in Bonn as part of his time as Humboldt fellow in prof. Grimme's group. His death is totally unexpected, he seems to have peacefully fallen asleep but never woke up. It is a great loss to his friends and colleagues, and in particular for the Theoretical Chemistry groups in Amsterdam, and the SCM company, to which he has been closely attached for such a long time. We owe him very much. He was a powerful person in many ways. He brought this power to bear on the scientific problems he dealt with, with tremendous success. He was a passionate scientist. He also was a powerful supporter of his many friends and colleagues and notably his (former) group members. The Amsterdam group and the SCM company are greatly indebted to him for his unwavering support and contributions. My personal relation with Tom goes back 40 years, almost to the day. He came to Amsterdam for the first time in 1975, when I had just completed my thesis work. Tom was at the time a graduate student in Calgary with Arvi Rauk. He came back yearly, and we collaborated intensely, in particular during the time he was with us as a postdoc for one and a half year in 1979/1980. Tom's many scientific achievements, with the thriving group he built up at Calgary, are highlighted by Arvi Rauk at http://www.cobalt.chem.ucalgary.ca/group/Copenhagen.Calgary.pdf. We have shared a lifelong interest in density functional theory, in the new computational strategies afforded by this (at the time unorthodox) approach to electronic structure, in relativistic effects for heavy element compounds, in spectroscopic properties, and in catalysis. Tom's involvement in the company SCM which expands and improves the ADF code that resulted from all the research in Amsterdam and Calgary has been invaluable. But thoughts of these scientific endeavours are overshawdowed by the memory of so much personal interaction with such an intense friend. We lose in Tom a great scientist and a great colleague. Most of all we will miss a strong and passionate friend. Our hearts and thoughts are with Liv, Helge and Signe. Evert Jan Baerends, also on behalf of the Theoretical Chemistry group and Stan van Gisbergen and the SCM company members From owner-chemistry@ccl.net Sun Mar 29 14:12:01 2015 From: "Partha Sengupta anapspsmo[a]gmail.com" To: CCL Subject: CCL: Tom Ziegler Message-Id: <-51201-150329140806-335-lLDD5p21b5vedFt3UouwzA]*[server.ccl.net> X-Original-From: Partha Sengupta Content-Type: multipart/alternative; boundary=001a11c3447ee3f9060512713e67 Date: Sun, 29 Mar 2015 23:37:59 +0530 MIME-Version: 1.0 Sent to CCL by: Partha Sengupta [anapspsmo[A]gmail.com] --001a11c3447ee3f9060512713e67 Content-Type: text/plain; charset=UTF-8 Though I have no direct interaction with prof. Tom Ziegler, I owed to him for studying platinum(II) kinetics by DFT. It is a loss to our whole DFT cians. partha On Sun, Mar 29, 2015 at 8:34 PM, Evert Jan Baerends baerends,+,few.vu.nl < owner-chemistry**ccl.net> wrote: > > Sent to CCL by: "Evert Jan Baerends" [baerends(_)few.vu.nl] > We are dismayed to have to inform you that prof. Tom Ziegler has passed > away. He was staying in > Bonn as part of his time as Humboldt fellow in prof. Grimme's group. His > death is totally > unexpected, he seems to have peacefully fallen asleep but never woke up. > > It is a great loss to his friends and colleagues, and in particular for > the Theoretical Chemistry groups > in Amsterdam, and the SCM company, to which he has been closely attached > for such a long time. > We owe him very much. He was a powerful person in many ways. He brought > this power to bear on > the scientific problems he dealt with, with tremendous success. He was a > passionate scientist. He > also was a powerful supporter of his many friends and colleagues and > notably his (former) group > members. The Amsterdam group and the SCM company are greatly indebted to > him for his > unwavering support and contributions. > > My personal relation with Tom goes back 40 years, almost to the day. He > came to Amsterdam for > the first time in 1975, when I had just completed my thesis work. Tom was > at the time a graduate > student in Calgary with Arvi Rauk. He came back yearly, and we > collaborated intensely, in particular > during the time he was with us as a postdoc for one and a half year in > 1979/1980. Tom's many > scientific achievements, with the thriving group he built up at Calgary, > are highlighted by Arvi Rauk > at http://www.cobalt.chem.ucalgary.ca/group/Copenhagen.Calgary.pdf. We > have shared a lifelong > interest in density functional theory, in the new computational strategies > afforded by this (at the > time unorthodox) approach to electronic structure, in relativistic effects > for heavy element > compounds, in spectroscopic properties, and in catalysis. Tom's > involvement in the company SCM > which expands and improves the ADF code that resulted from all the > research in Amsterdam and > Calgary has been invaluable. But thoughts of these scientific endeavours > are overshawdowed by the > memory of so much personal interaction with such an intense friend. > > We lose in Tom a great scientist and a great colleague. Most of all we > will miss a strong and > passionate friend. Our hearts and thoughts are with Liv, Helge and Signe. > > Evert Jan Baerends, > also on behalf of the Theoretical Chemistry group > and Stan van Gisbergen and the SCM company members> > > -- Dr. Partha Sarathi Sengupta Associate Professor Vivekananda Mahavidyalaya, Burdwan --001a11c3447ee3f9060512713e67 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Though I have no direct interaction with prof. T= om Ziegler, I owed to him for studying platinum(II) kinetics by = DFT.
It is a loss to our whole DFT cians.
partha
On Sun, Mar 29, 2015 at 8:34 PM, Evert Jan Baer= ends baerends,+,few.vu.nl <owner-ch= emistry**ccl.net> wrote:
Sent to CCL by: "Evert Jan=C2=A0 =C2=A0Baerends" [baerends(_)few.vu.nl]
We are dismayed to have to inform you that prof. Tom Ziegler has passed awa= y. He was staying in
Bonn as part of his time as Humboldt fellow in prof. Grimme's group. Hi= s death is=C2=A0 totally
unexpected, he seems to have peacefully fallen asleep but never woke up.
It is a great loss to his friends and colleagues, and in particular for the= Theoretical Chemistry groups
in Amsterdam, and the SCM company, to which he has been closely attached fo= r such a long time.
We owe him very much. He was a powerful person in many ways. He brought thi= s power to bear on
the scientific problems he dealt with, with tremendous success. He was a pa= ssionate scientist.=C2=A0 He
also was a powerful supporter of his many friends and colleagues and notabl= y his (former) group
members. The Amsterdam group and the SCM company are greatly indebted to hi= m for his
unwavering support and contributions.

My personal relation with Tom goes back 40 years, almost to the day. He cam= e to Amsterdam for
the first time in 1975, when I had just completed my thesis work. Tom was a= t the time a graduate
student in Calgary with Arvi Rauk. He came back yearly, and we collaborated= intensely, in particular
during the time he was with us as a postdoc for one and a half year in 1979= /1980. Tom's many
scientific achievements, with the thriving group he built up at Calgary,=C2= =A0 are highlighted by Arvi Rauk
at=C2=A0 http://www.cobalt.chem.ucalgary.ca/group/Copenh= agen.Calgary.pdf. We have shared a lifelong
interest in density functional theory, in the new computational strategies = afforded by this (at the
time unorthodox) approach to electronic structure, in relativistic effects = for heavy element
compounds, in spectroscopic properties, and in catalysis. Tom's involve= ment in the company SCM
which expands and improves the ADF code that resulted from all the research= in Amsterdam and
Calgary has been invaluable.=C2=A0 But thoughts of these scientific endeavo= urs are overshawdowed by the
memory of so much personal interaction with such an intense friend.

We lose in Tom a great scientist and a great colleague. Most of all we will= miss a strong and
passionate friend. Our hearts and thoughts are with Liv, Helge and Signe.
Evert Jan Baerends,
also on behalf of the Theoretical Chemistry group
and Stan van Gisbergen and the SCM company members



-=3D This is automatically added to each message by the mailing script =3D-=
E-mail to subscribers: CHEMISTRY**ccl.n= et or use:
=C2=A0 =C2=A0 =C2=A0 http://www.ccl.net/cgi-bin/ccl/send_ccl_message=

E-mail to administrators: CHEM= ISTRY-REQUEST**ccl.net or use
=C2=A0 =C2=A0 =C2=A0 http://www.ccl.net/cgi-bin/ccl/send_ccl_message=

Subscribe/Unsubscribe:
=C2=A0 =C2=A0 =C2=A0 http://www.ccl.net/chemistry/sub_unsub.shtml

Before posting, check wait time at: http://www.ccl.net

Job: http://www.ccl.n= et/jobs
Conferences: http://server.ccl.net/chemistry/announcements/co= nferences/

Search Messages: http://www.ccl.net/chemistry/searchccl/index.shtml
=C2=A0 =C2=A0 =C2=A0 http://www.ccl.net/spammers.txt

RTFI: http://www.ccl.net/chemistry/aboutccl/instructions/





--
Dr. Partha Sarathi Sengupta
Associate Professor
Vivekananda M= ahavidyalaya, Burdwan
--001a11c3447ee3f9060512713e67-- From owner-chemistry@ccl.net Sun Mar 29 18:01:01 2015 From: "janl*speakeasy.net" To: CCL Subject: CCL: Pacifichem 2015, Photocatalysis and Charge Transfer. CALL FOR PAPERS Message-Id: <-51202-150329175524-17829-Zv9rANGh3iGFFqKRrWpOxQ]-[server.ccl.net> X-Original-From: janl||speakeasy.net Content-Transfer-Encoding: 7bit Content-Type: multipart/alternative; boundary="=_3b41qmco4gjp" Date: Sun, 29 Mar 2015 17:55:17 -0400 MIME-Version: 1.0 Sent to CCL by: janl(~)speakeasy.net This message is in MIME format. --=_3b41qmco4gjp Content-Type: text/plain; charset=UTF-8 Content-Description: Plaintext Version of Message Content-Disposition: inline Content-Transfer-Encoding: 7bit CALL FOR PAPERS: Photocatalysis and Charge Transfer at Interfaces and Nanomaterials Honolulu, Hawaii, December 17-18, 2015 Abstract Submission Details: Submit at http://www.pacifichem.org/technical-program/abstracts/ Division Topic Area: Physical, Theoretical & Computational (PHYS) Symposium Title: Photocatalysis and Charge Transfer at Interfaces and Nanomaterials Symposium ID: 344 Deadline: April 3, 2015 The symposium focuses on computational and experimental research of photo-induced dynamics in semiconductor nano-structures, metal oxides, and supported metal clusters. We also welcome presentations on novel classes of materials for solar energy conversion including novel lead halide organic-inorganic perovskites. The symposium presents recent experimental and computational synergistic advances addressing the issue of charge transfer at the interfaces of nanomaterials for photovoltaic and photo-electrochemical applications. Symposium focuses at understanding the photoinduced processes of light absorption, formation and breaking of charge transfer excitations, hot carrier relaxation, and reaction dynamics at catalytic sites affected by lattice vibrations and solvent polarization dynamics. These processes are monitored by femtosecond spectral methods and modeled using nonadibatic excited state dynamics. The efficiency of photo-catalytic and photovoltaic solar energy conversion is improved by active exploration of composition and morphology of nano-materials. Change of composition, quantum confinement, size, shape, surface functionalization, magnetic doping, and meso-scale structural arrangement provide versatile tuning of timescales of available basic mechanisms and properties of materials. Speakers are encouraged to accompany the talks by posters presented by a students. Travel stipends to students may become available. This symposium is a part of Pacific rim chemical societies meeting that takes palece once per three years. --=_3b41qmco4gjp Content-Type: multipart/related; boundary="=_3f03decl59l1"; start="3f0sw6oy5t51^_^wmail.speakeasy.net" Content-Transfer-Encoding: 7bit This message is in MIME format. --=_3f03decl59l1 Content-Type: text/html; charset=UTF-8 Content-Description: HTML Version of Message Content-Disposition: inline Content-Transfer-Encoding: 7bit Content-ID: 3f0sw6oy5t51^_^wmail.speakeasy.net CALL FOR PAPERS:
Photocatalysis and Charge Transfer at Interfaces and Nanomaterials
Honolulu, Hawaii, December 17-18, 2015

Abstract Submission Details:
Submit at http://www.pacifichem.org/technical-program/abstracts/
Division Topic Area: Physical, Theoretical & Computational (PHYS)
Symposium Title: Photocatalysis and Charge Transfer at Interfaces and Nanomaterials
Symposium ID: 344
Deadline: April 3, 2015

The symposium focuses on computational and experimental research of photo-induced dynamics in semiconductor nano-structures, metal oxides, and supported metal clusters. We also welcome presentations on novel classes of materials for solar energy conversion including novel lead halide organic-inorganic perovskites.

The symposium presents recent experimental and computational synergistic advances addressing the issue of charge transfer at the interfaces of nanomaterials for photovoltaic and photo-electrochemical applications.
Symposium focuses at understanding the photoinduced processes of light absorption, formation and breaking of charge transfer excitations, hot carrier relaxation, and reaction dynamics at catalytic sites affected by lattice vibrations and solvent polarization dynamics. These processes are monitored by femtosecond spectral methods and modeled using nonadibatic excited state dynamics.
The efficiency of photo-catalytic and photovoltaic solar energy conversion is improved by active exploration of composition and morphology of nano-materials. Change of composition, quantum confinement, size, shape, surface functionalization, magnetic doping, and meso-scale structural arrangement provide versatile tuning of timescales of available basic mechanisms and properties of materials.


Speakers are encouraged to accompany the talks by posters presented by a students. Travel stipends to students may become available.

This symposium is a part of Pacific rim chemical societies meeting that takes palece once per three years.
--=_3f03decl59l1-- --=_3b41qmco4gjp-- From owner-chemistry@ccl.net Sun Mar 29 23:07:01 2015 From: "Mannan K malie_03- -yahoo.co.in" To: CCL Subject: CCL: Is there any online resources for DFT studies on small molecules Message-Id: <-51203-150329230631-28095-S5DP2V3Cp4c5An05uBXT6g~!~server.ccl.net> X-Original-From: "Mannan K" Date: Sun, 29 Mar 2015 23:06:29 -0400 Sent to CCL by: "Mannan K" [malie_03,+,yahoo.co.in] Dear All, I would like to perform DFT studies on small molecules prior to docking study to obtain optimized structure. Is there any free or online resources available for performing DFT studies on small molecules. Many Thanks, Mannan